N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C20H17ClFN5 — CID 67200183

IUPACN-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccncc4Cl)nc3F)c2c1
InChIInChI=1S/C20H17ClFN5/c1-12-6-16-15(10-26-20(16)25-8-12)7-13-2-3-18(27-19(13)22)24-9-14-4-5-23-11-17(14)21/h2-6,8,10-11H,7,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyXEZBWZAVXOJYQS-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.66
Rot. Bonds5

About N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 67200183) has the molecular formula C20H17ClFN5 and a molecular weight of 381.84 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID67200183
Molecular FormulaC20H17ClFN5
Molecular Weight381.84 g/mol
Exact Mass381.12
IUPAC NameN-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccncc4Cl)nc3F)c2c1
InChIInChI=1S/C20H17ClFN5/c1-12-6-16-15(10-26-20(16)25-8-12)7-13-2-3-18(27-19(13)22)24-9-14-4-5-23-11-17(14)21/h2-6,8,10-11H,7,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyXEZBWZAVXOJYQS-UHFFFAOYSA-N
XLogP4.66
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 67200183) is N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4ccncc4Cl)nc3F)c2c1.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is XEZBWZAVXOJYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5/c1-12-6-16-15(10-26-20(16)25-8-12)7-13-2-3-18(27-19(13)22)24-9-14-4-5-23-11-17(14)21/h2-6,8,10-11H,7,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 381.84 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)methyl]-6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 67200183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).